4-((1R,3S)-3-Hydroxycydohexylamino)-2-((trans)-4-methoxycyclo-hexylamino)pyrimidine-5-carboxamide

ID: ALA4847078

Chembl Id: CHEMBL4847078

PubChem CID: 71237171

Max Phase: Preclinical

Molecular Formula: C18H29N5O3

Molecular Weight: 363.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1

Standard InChI:  InChI=1S/C18H29N5O3/c1-26-14-7-5-11(6-8-14)22-18-20-10-15(16(19)25)17(23-18)21-12-3-2-4-13(24)9-12/h10-14,24H,2-9H2,1H3,(H2,19,25)(H2,20,21,22,23)/t11-,12-,13+,14-/m1/s1

Standard InChI Key:  DNQLQDZACRVRIW-YIYPIFLZSA-N

Alternative Forms

1. Parent:

   

   ALA4847078

   4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide

2. Alternative Forms:

   

   ALA4847078

   4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 363.46

Molecular Weight (Monoisotopic): 363.2270

AlogP: 1.66

#Rotatable Bonds: 6

Polar Surface Area: 122.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.55

CX Basic pKa: 5.79

CX LogP: 1.16

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.41

References

1. Nagy MA, Hilgraf R, Mortensen DS, Elsner J, Norris S, Tikhe J, Yoon W, Paisner D, Delgado M, Erdman P, Haelewyn J, Khambatta G, Xu L, Romanow WJ, Condroski K, Bahmanyar S, McCarrick M, Benish B, Blease K, LeBrun L, Moghaddam MF, Apuy J, Canan SS, Bennett BL, Satoh Y..  (2021)  Discovery of the c-Jun N-Terminal Kinase Inhibitor CC-90001.,  64  (24.0): [PMID:34894681] [10.1021/acs.jmedchem.1c01716]

Source

Source(1):

• Scientific Literature